Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.1673,-1.0386,.118;3.2246,-1.9117,.0923;-2.9243,-1.9902,1.356;3.7097,.5922,-1.7914;4.3308,.8015,-.4518;2.8811,.3753,-.5353;3.3204,1.7984,-2.6131;4.1581,-.5819,-2.6266;4.6946,2.1551,.0411;2.4861,-.9768,-.0837;4.6295,2.5605,1.3098;5.0435,3.9446,1.7076;4.15,1.6878,2.4289;.6384,-2.2831,.5818;-.8395,-2.1587,.6148;-1.7288,-2.0629,-.5018;-1.6322,-2.1064,1.7094;-2.9783,-1.9617,.0081;-4.3126,-1.7892,-.6213;-4.901,-.4208,-.3676;-6.0485,-.2638,.3976;-4.2868,.7107,-.8959;-6.5785,.9985,.6293;-4.8129,1.9712,-.6687;-5.9625,2.1189,.0959;4.9962,0,-.1393;2.1402,1.1425,-.341;2.9778,2.6296,-1.9969;2.515,1.5456,-3.3045;4.1657,2.152,-3.2074;3.3606,-.9164,-3.293;4.4722,-1.4315,-2.025;5.0037,-.2859,-3.2505;5.0709,2.854,-.7008;4.2184,4.4791,2.1851;5.8584,3.9175,2.4351;5.3758,4.5345,.8542;3.9108,.6763,2.1083;4.9082,1.6176,3.2127;3.259,2.1126,2.8986;1.0337,-2.5138,1.5745;.949,-3.0919,-.0838;-1.4623,-2.0655,-1.5467;-1.4178,-2.1444,2.7654;-5.0008,-2.5604,-.2644;-4.1983,-1.9534,-1.6952;-6.5334,-1.1359,.8197;-3.3819,.6026,-1.4826;-7.473,1.1044,1.2291;-4.3243,2.8416,-1.0871;-6.3736,3.1037,.2747; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2040.2100160491 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.974e-06 Time for diagonalization 0.618 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.306 sec Total time needed 0.930 sec 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.1673,-1.0386,.118;3.2246,-1.9117,.0923;-2.9243,-1.9902,1.356;3.7097,.5922,-1.7914;4.3308,.8015,-.4518;2.8811,.3753,-.5353;3.3204,1.7984,-2.6131;4.1581,-.5819,-2.6266;4.6946,2.1551,.0411;2.4861,-.9768,-.0837;4.6295,2.5605,1.3098;5.0435,3.9446,1.7076;4.15,1.6878,2.4289;.6384,-2.2831,.5818;-.8395,-2.1586,.6148;-1.7288,-2.0629,-.5018;-1.6322,-2.1064,1.7094;-2.9783,-1.9617,.0081;-4.3126,-1.7892,-.6213;-4.901,-.4208,-.3676;-6.0485,-.2638,.3976;-4.2868,.7107,-.8959;-6.5785,.9985,.6293;-4.8129,1.9712,-.6687;-5.9625,2.1189,.0959;4.9962,0,-.1393;2.1402,1.1425,-.341;2.9778,2.6296,-1.9969;2.515,1.5456,-3.3045;4.1657,2.152,-3.2074;3.3606,-.9164,-3.293;4.4722,-1.4315,-2.025;5.0037,-.2859,-3.2505;5.0709,2.854,-.7008;4.2184,4.4791,2.1851;5.8584,3.9175,2.4351;5.3758,4.5345,.8542;3.9108,.6763,2.1083;4.9082,1.6176,3.2127;3.259,2.1126,2.8986;1.0337,-2.5138,1.5745;.949,-3.0919,-.0838;-1.4623,-2.0655,-1.5467;-1.4178,-2.1444,2.7654;-5.0008,-2.5604,-.2644;-4.1983,-1.9534,-1.6952;-6.5334,-1.1359,.8197;-3.3819,.6026,-1.4826;-7.473,1.1044,1.2291;-4.3243,2.8416,-1.0871;-6.3736,3.1037,.2747; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.1673,-1.0386,.118;3.2246,-1.9117,.0923;-2.9243,-1.9902,1.356;3.7097,.5922,-1.7914;4.3308,.8015,-.4518;2.8811,.3753,-.5353;3.3204,1.7984,-2.6131;4.1581,-.5819,-2.6266;4.6946,2.1551,.0411;2.4861,-.9768,-.0837;4.6295,2.5605,1.3098;5.0435,3.9446,1.7076;4.15,1.6878,2.4289;.6384,-2.2831,.5818;-.8395,-2.1587,.6148;-1.7288,-2.0629,-.5018;-1.6322,-2.1064,1.7094;-2.9783,-1.9617,.0081;-4.3126,-1.7892,-.6213;-4.901,-.4208,-.3676;-6.0485,-.2638,.3976;-4.2868,.7107,-.8959;-6.5785,.9985,.6293;-4.8129,1.9712,-.6687;-5.9625,2.1189,.0959;4.9962,0,-.1393;2.1402,1.1425,-.341;2.9778,2.6296,-1.9969;2.515,1.5456,-3.3045;4.1657,2.152,-3.2074;3.3606,-.9164,-3.293;4.4722,-1.4315,-2.025;5.0037,-.2859,-3.2505;5.0709,2.854,-.7008;4.2184,4.4791,2.1851;5.8584,3.9175,2.4351;5.3758,4.5345,.8542;3.9108,.6763,2.1083;4.9082,1.6176,3.2127;3.259,2.1126,2.8986;1.0337,-2.5138,1.5745;.949,-3.0919,-.0838;-1.4623,-2.0655,-1.5467;-1.4178,-2.1444,2.7654;-5.0008,-2.5604,-.2644;-4.1983,-1.9534,-1.6952;-6.5334,-1.1359,.8197;-3.3819,.6026,-1.4826;-7.473,1.1044,1.2291;-4.3243,2.8416,-1.0871;-6.3736,3.1037,.2747; 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9.1936 9.2513 9.4068 9.4631 9.7299 9.9134 9.9965 10.1775 10.2373 10.3229 10.3586 10.4551 10.5811 10.6432 10.7916 10.8954 11.0548 11.0829 11.2034 11.2631 11.3782 11.5391 11.5839 11.7080 11.7761 11.9603 12.0078 12.1669 12.2182 12.2435 12.3155 12.4967 12.5627 12.5784 12.8680 12.8984 12.9497 13.0351 13.1112 13.2197 13.4067 13.4922 13.5537 13.6352 13.7445 13.8144 13.9583 13.9890 14.0607 14.0992 14.1523 14.2552 14.3671 14.4391 14.5032 14.5169 14.6711 14.7746 14.8288 14.9610 15.0045 15.0758 15.1875 15.3016 15.3883 15.5322 15.5519 15.6338 15.6754 15.7349 15.9146 15.9635 16.0831 16.1874 16.2013 16.3225 16.5024 16.5616 16.7097 16.7570 16.8387 16.9884 17.1514 17.2938 17.3361 17.5457 17.5834 17.7018 17.7896 18.0065 18.1894 18.3894 18.5039 18.5881 18.8098 19.1425 19.1463 19.3173 19.4227 19.5775 19.6813 19.8066 19.9296 20.0736 20.2084 20.3016 20.4532 20.5736 20.7533 20.7897 20.9812 21.1353 21.2038 21.3566 21.4614 21.7644 21.8161 21.8684 22.1784 22.2834 22.4798 22.6653 22.8252 23.0060 23.1553 23.3267 23.4300 23.5442 23.6221 23.7902 23.9920 24.1022 24.2374 24.3927 24.5582 24.6255 24.8077 25.2004 25.3612 25.4171 25.4802 25.6138 25.9105 25.9644 26.0434 26.1305 26.2577 26.3937 26.5024 26.8065 26.9620 27.0017 27.1374 27.3951 27.5668 27.8013 27.8685 27.9806 28.2593 28.3171 28.4008 28.4788 28.6213 28.7480 28.8154 28.9175 29.0964 29.2168 29.3085 29.3771 29.4341 29.5538 29.6808 29.7775 29.8785 29.9139 30.0646 30.1625 30.2463 30.5574 30.6185 30.8084 30.9867 31.0440 31.2946 31.3712 31.4892 31.5809 31.7574 31.8528 31.9778 32.0344 32.1451 32.3545 32.5195 32.6411 32.6517 32.9246 32.9747 33.1607 33.4139 33.4920 33.5861 33.6967 33.7888 33.8472 33.9245 34.0873 34.3991 34.6232 34.8169 34.9332 34.9735 35.1102 35.2232 35.4866 35.5577 35.5997 35.7766 35.8965 35.9503 36.1935 36.3371 36.5000 36.5922 36.7182 36.9412 37.1212 37.2475 37.5739 37.7294 37.7591 37.8066 38.0331 38.0955 38.2272 38.2982 38.4448 38.6198 38.7050 38.8013 38.8682 38.9829 39.2142 39.2836 39.3699 39.4876 39.8737 39.9357 40.0349 40.1583 40.2728 40.3225 40.4960 40.5988 40.7384 40.8080 40.8872 41.1852 41.2064 41.4353 41.6491 41.7402 41.8249 41.9432 42.1319 42.2916 42.2964 42.3437 42.4200 42.5859 42.8243 42.8778 42.9180 43.0325 43.2106 43.2922 43.4482 43.5843 43.6975 43.8248 43.9211 44.0250 44.0784 44.3491 44.3726 44.6601 44.8070 44.8981 44.9861 45.1093 45.1940 45.3164 45.4759 45.6057 45.6507 45.9186 45.9757 46.0598 46.2615 46.3284 46.4953 46.6908 46.8450 46.9430 47.1840 47.3459 47.5022 47.6672 47.7807 47.9522 48.1970 48.3050 48.4496 48.6087 48.8536 48.9123 49.1072 49.2431 49.5938 49.7513 49.9168 50.2164 50.4779 50.6155 50.7028 51.2032 51.4100 51.6377 51.8141 52.0173 52.4636 52.7496 52.8699 53.2017 53.2170 53.4164 53.8278 54.0247 54.4355 54.5888 54.7578 55.2231 55.2553 55.7503 55.9339 56.3152 56.4028 56.5462 56.9051 57.0524 57.1874 57.3984 57.5790 57.7706 57.9091 58.2233 58.5121 58.5412 58.7595 59.0048 59.2245 59.3482 59.7727 59.9129 60.2018 60.5499 60.6451 60.9333 61.4655 61.5085 61.7092 61.8051 62.1364 62.2828 62.3393 62.6482 62.9893 63.2683 63.6869 64.4957 64.5113 64.7371 64.8014 65.1087 65.3862 65.6324 65.9073 66.4263 66.5226 66.7395 66.8396 67.2954 67.5128 67.6677 67.8072 68.0109 68.6264 68.9667 68.9990 69.3512 69.5234 69.8919 70.0088 70.3365 70.5107 70.6301 70.8585 70.9758 71.1575 71.2283 71.4562 71.8878 72.0160 72.4323 72.5462 72.7708 72.9603 73.0407 73.1483 73.4388 74.0065 74.0736 74.2187 74.3792 74.6225 74.7322 74.9374 75.0863 75.3795 75.4545 75.7984 75.9026 76.1678 76.2344 76.2919 76.4213 76.8437 77.0464 77.2580 77.4747 77.5326 77.6841 77.8119 77.9276 78.1734 78.2738 78.4363 78.6303 78.6908 78.7558 78.8752 79.0070 79.0979 79.2479 79.2708 79.4567 79.6064 79.8974 79.9806 80.1526 80.2895 80.3237 80.5027 80.7100 80.9058 81.0560 81.2115 81.2845 81.3709 81.5560 81.6083 81.7398 81.8481 81.8988 82.0064 82.1903 82.2964 82.4468 82.5879 82.6888 82.8221 83.0791 83.3314 83.3921 83.5517 83.6449 83.8293 83.8714 84.0476 84.1132 84.2698 84.4301 84.5050 84.5733 84.6968 84.9612 84.9994 85.1018 85.1894 85.3579 85.3658 85.5465 85.6164 85.7463 86.0003 86.0171 86.1106 86.1951 86.2929 86.4001 86.6037 86.7124 86.8421 86.9147 87.0213 87.1087 87.2763 87.4914 87.7306 87.8788 88.0305 88.1299 88.1994 88.3024 88.5424 88.7015 88.7344 88.9624 89.0370 89.1442 89.2970 89.3992 89.5474 89.7439 89.8296 89.9078 89.9999 90.1505 90.2244 90.3645 90.6907 90.7989 90.9761 90.9962 91.1863 91.3732 91.3939 91.5439 91.8697 91.9737 92.0067 92.0904 92.1581 92.3884 92.4682 92.6951 92.8410 92.9142 93.0961 93.1252 93.2053 93.2418 93.3866 93.5943 93.6183 93.6751 93.8229 94.0743 94.1496 94.2056 94.4599 94.5094 94.7890 94.8784 95.1089 95.1265 95.2627 95.3542 95.4933 95.5837 95.6748 95.7892 95.9851 96.1823 96.3020 96.3698 96.6524 96.9061 97.0084 97.0736 97.1576 97.2827 97.3244 97.5017 97.5888 97.7751 97.8654 98.0218 98.1327 98.2096 98.4591 98.6771 98.7643 98.8552 98.9616 99.0054 99.2541 99.3786 99.4104 99.5431 99.5555 99.7351 99.8978 100.0333 100.1436 100.3201 100.4444 100.7400 101.0507 101.1739 101.3490 101.3547 101.5938 101.7923 101.8630 102.0918 102.3739 102.4307 102.5159 102.5959 102.7691 102.8760 103.0774 103.2836 103.4164 103.5697 103.6855 104.0243 104.2574 104.3326 104.5514 104.9168 105.0583 105.2900 105.4765 105.5140 105.6146 105.6786 105.8033 105.9360 106.0757 106.2175 106.3625 106.5296 106.6130 106.7657 106.9340 106.9955 107.2004 107.4502 107.5857 107.7917 107.9358 107.9970 108.1699 108.3746 108.5285 108.6276 108.7217 108.9768 109.0382 109.1814 109.2899 109.4578 109.6233 109.7427 109.9424 109.9945 110.0991 110.2586 110.3752 110.4460 110.5123 110.7782 111.0144 111.2026 111.2437 111.4223 111.7623 111.8356 111.8580 112.0134 112.0791 112.1840 112.3265 112.5583 112.7634 112.8990 113.0269 113.2884 113.3569 113.5087 113.7007 114.0678 114.1146 114.3448 114.5296 114.6231 114.6841 114.8197 114.9189 115.0158 115.1888 115.3481 115.4387 115.4800 115.6643 115.8449 116.0113 116.2188 116.3874 116.4954 116.6315 116.8509 116.9857 117.0285 117.0694 117.1833 117.5572 117.5800 117.6593 117.8864 117.9054 118.0053 118.1120 118.2761 118.3531 118.5302 118.6978 118.8442 119.0364 119.1507 119.2402 119.4942 119.5992 119.7173 119.8514 120.1280 120.1759 120.3672 120.5422 120.7536 120.8057 120.8803 121.1786 121.3807 121.6463 121.7977 121.9873 122.2016 122.3627 122.8429 123.0018 123.2244 123.5088 123.6462 123.8292 124.0829 124.3855 124.6099 124.9210 125.0391 125.1584 125.4140 125.8339 125.8390 126.1958 126.2168 126.4945 126.8352 126.9466 127.0143 127.5415 127.6388 128.0397 128.1394 128.5481 128.7743 128.9033 129.0346 129.0467 129.5734 129.6418 129.9303 130.0384 130.1665 130.2396 130.5311 130.7236 130.9069 131.0389 131.1146 131.1827 131.3584 131.5979 132.0070 132.1197 132.3395 132.6840 133.1148 133.1857 133.2384 133.4103 133.5343 133.8350 133.9784 134.2733 134.5439 134.7749 134.8721 134.9881 135.1030 135.6467 135.8708 136.5920 136.6972 136.8597 137.1277 137.4321 138.3149 138.4325 138.6043 138.6781 138.9578 139.0262 139.2905 139.8059 139.8830 140.1093 140.6282 140.9132 141.1692 141.2113 141.4584 141.5940 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